11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C22H25N3O2 — CID 12834701

IUPAC11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC1CCCCN1CCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C22H25N3O2/c1-16-8-6-7-14-24(16)15-13-21(26)25-19-11-4-2-9-17(19)22(27)23-18-10-3-5-12-20(18)25/h2-5,9-12,16H,6-8,13-15H2,1H3,(H,23,27)
InChIKeyRUUPACBYZKFZDY-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.18
Rot. Bonds3

About 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 12834701) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID12834701
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCC1CCCCN1CCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C22H25N3O2/c1-16-8-6-7-14-24(16)15-13-21(26)25-19-11-4-2-9-17(19)22(27)23-18-10-3-5-12-20(18)25/h2-5,9-12,16H,6-8,13-15H2,1H3,(H,23,27)
InChIKeyRUUPACBYZKFZDY-UHFFFAOYSA-N
XLogP4.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methylpiperidin-1-yl)ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide;N-propylpropan-1-amine
CID 68865614
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
8-chloro-11-(3-piperidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834693
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
N-[4-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]phenyl]-3-pyrrolidin-1-ylpropanamide
CID 10647988
11-[2-[2-[(butan-2-ylamino)methyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70475556
1-[4-(4-fluorophenyl)-2,3-dihydroquinoxalin-1-yl]-3-(2-methylpyrrolidin-1-yl)propan-1-one
CID 170155601
11-[4-[3-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15925629
N-[3-[2-[(dimethylamino)methyl]piperidin-1-yl]propyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 14210031
6-oxo-N-piperidin-3-yl-5H-benzo[b][1,4]benzodiazepine-11-carboxamide
CID 70385183

Frequently Asked Questions

What is the IUPAC name of 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 12834701) is 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CC1CCCCN1CCC(=O)N1c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is RUUPACBYZKFZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-8-6-7-14-24(16)15-13-21(26)25-19-11-4-2-9-17(19)22(27)23-18-10-3-5-12-20(18)25/h2-5,9-12,16H,6-8,13-15H2,1H3,(H,23,27).
What are the key properties of 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 363.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 12834701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).